PC-Compounds ::= { { id { id cid 60194004 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 16, 22, 59, 29, 34, 9, 10, 16, 11, 14, 21, 13, 18, 25, 32, 33, 9, 10, 11, 12, 35, 36, 37, 38, 39, 40, 13, 15, 14, 22, 41, 18, 24, 17, 19, 20, 42, 26, 23, 43, 44, 23, 45, 46, 27, 47, 48, 51, 52, 49, 50, 28, 53, 54, 55, 56, 29, 57, 30, 31, 29, 58, 32, 60, 33, 61, 62, 63, 64, 65, 66 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 22, bottom 13, below 41, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 35431, 10, -4 }, { -37653, 10, -4 }, { 26772, 10, -4 }, { 2278, 10, -3 }, { -19777, 10, -4 }, { -9119, 10, -4 }, { -66147, 10, -4 }, { 541, 10, -3 }, { 976, 10, -3 }, { 19137, 10, -4 }, { -6331, 10, -4 }, { 2973, 10, -4 }, { -9497, 10, -4 }, { -21472, 10, -4 }, { 11348, 10, -4 }, { 34489, 10, -4 }, { 46252, 10, -4 }, { 3465, 10, -4 }, { 45446, 10, -4 }, { 59097, 10, -4 }, { -23595, 10, -4 }, { -24191, 10, -4 }, { 60725, 10, -4 }, { 24703, 10, -4 }, { -20242, 10, -4 }, { 8355, 10, -4 }, { -38492, 10, -4 }, { 29701, 10, -4 }, { 21638, 10, -4 }, { -46754, 10, -4 }, { -44041, 10, -4 }, { -60391, 10, -4 }, { -57801, 10, -4 }, { 18022, 10, -4 }, { 10059, 10, -4 }, { 4852, 10, -4 }, { 18908, 10, -4 }, { 25453, 10, -4 }, { -5939, 10, -4 }, { -4994, 10, -4 }, { -30254, 10, -4 }, { 48586, 10, -4 }, { 39777, 10, -4 }, { 42093, 10, -4 }, { 6709, 10, -3 }, { 575, 10, -2 }, { -20671, 10, -4 }, { -18403, 10, -4 }, { 66508, 10, -4 }, { 64579, 10, -4 }, { -22869, 10, -4 }, { -17694, 10, -4 }, { 31202, 10, -4 }, { -17837, 10, -4 }, { -29415, 10, -4 }, { -21657, 10, -4 }, { 1657, 10, -4 }, { 40018, 10, -4 }, { -39303, 10, -4 }, { -42759, 10, -4 }, { -3791, 10, -3 }, { -67265, 10, -4 }, { -62622, 10, -4 }, { 23733, 10, -4 }, { 14819, 10, -4 }, { 9558, 10, -4 } }, y { { 25737, 10, -4 }, { 396, 10, -4 }, { -53741, 10, -4 }, { 18655, 10, -4 }, { 12644, 10, -4 }, { -23289, 10, -4 }, { 12911, 10, -4 }, { 10498, 10, -4 }, { 16221, 10, -4 }, { 1491, 10, -3 }, { 17932, 10, -4 }, { -4898, 10, -4 }, { -9682, 10, -4 }, { -1699, 10, -4 }, { -15777, 10, -4 }, { 23036, 10, -4 }, { 24284, 10, -4 }, { -27282, 10, -4 }, { 35434, 10, -4 }, { 31139, 10, -4 }, { 15455, 10, -4 }, { -3126, 10, -4 }, { 36949, 10, -4 }, { -17303, 10, -4 }, { -32438, 10, -4 }, { -40152, 10, -4 }, { 14564, 10, -4 }, { -30124, 10, -4 }, { -41365, 10, -4 }, { 24844, 10, -4 }, { 3459, 10, -4 }, { 23547, 10, -4 }, { 3118, 10, -4 }, { -64858, 10, -4 }, { 9194, 10, -4 }, { 25467, 10, -4 }, { 23483, 10, -4 }, { 7093, 10, -4 }, { 28671, 10, -4 }, { 17389, 10, -4 }, { -571, 10, -3 }, { 14504, 10, -4 }, { 44285, 10, -4 }, { 32364, 10, -4 }, { 24435, 10, -4 }, { 38787, 10, -4 }, { 25685, 10, -4 }, { 8927, 10, -4 }, { 30547, 10, -4 }, { 47157, 10, -4 }, { -13467, 10, -4 }, { 3119, 10, -4 }, { -8711, 10, -4 }, { -39495, 10, -4 }, { -27127, 10, -4 }, { -37697, 10, -4 }, { -4855, 10, -3 }, { -31231, 10, -4 }, { -649, 10, -4 }, { 33644, 10, -4 }, { -4736, 10, -4 }, { 31286, 10, -4 }, { -532, 10, -3 }, { -73878, 10, -4 }, { -65847, 10, -4 }, { -64487, 10, -4 } }, z { { 21542, 10, -4 }, { -28419, 10, -4 }, { 7352, 10, -4 }, { 3855, 10, -4 }, { -7587, 10, -4 }, { -5882, 10, -4 }, { 11953, 10, -4 }, { -4017, 10, -4 }, { 9719, 10, -4 }, { -9649, 10, -4 }, { -10899, 10, -4 }, { -3874, 10, -4 }, { -7066, 10, -4 }, { -11063, 10, -4 }, { -43, 10, -3 }, { 9518, 10, -4 }, { -331, 10, -4 }, { -1844, 10, -4 }, { -10966, 10, -4 }, { 4776, 10, -4 }, { 6241, 10, -4 }, { -26083, 10, -4 }, { -9425, 10, -4 }, { 3829, 10, -4 }, { -7327, 10, -4 }, { 694, 10, -4 }, { 8237, 10, -4 }, { 6396, 10, -4 }, { 4835, 10, -4 }, { 383, 10, -3 }, { 145, 10, -2 }, { 5909, 10, -4 }, { 16101, 10, -4 }, { 5573, 10, -4 }, { 18098, 10, -4 }, { 12898, 10, -4 }, { -1645, 10, -3 }, { -13945, 10, -4 }, { -8638, 10, -4 }, { -21776, 10, -4 }, { -5938, 10, -4 }, { -4823, 10, -4 }, { -7851, 10, -4 }, { -20906, 10, -4 }, { 8042, 10, -4 }, { 12466, 10, -4 }, { 8984, 10, -4 }, { 13377, 10, -4 }, { -16186, 10, -4 }, { -9985, 10, -4 }, { -29447, 10, -4 }, { -3229, 10, -3 }, { 5153, 10, -4 }, { -15324, 10, -4 }, { -9862, 10, -4 }, { 2155, 10, -4 }, { -652, 10, -4 }, { 9645, 10, -4 }, { -37944, 10, -4 }, { -1094, 10, -4 }, { 18094, 10, -4 }, { 2657, 10, -4 }, { 20926, 10, -4 }, { 8009, 10, -4 }, { -4856, 10, -4 }, { 12516, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967CD400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 101614, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66153, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10006869 2 18130230329367492841", "10165383 225 18340777030013063273", "107951 10 18198915879850210700", "1100329 8 18341331102964753314", "11007060 377 17913212241137694504", "11136131 41 18334573551149523051", "11297750 10 17608656003231212069", "11445158 3 18124867967728167149", "12788726 201 17544771482427105388", "12977781 61 17824010920555524043", "13140716 1 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18340209716551821084", "6679774 75 18260541217934321138", "6691757 9 18049978255830417464", "6697151 62 17686036320273982551", "6703917 75 18194143994964705152", "9555976 147 17546417426641275992", "9896288 288 18123762103870880563" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66217, 10, -2 }, { 1204, 10, -2 }, { 732, 10, -2 }, { 167, 10, -2 }, { 6, 10, 0 }, { 1319, 10, -2 }, { -72, 10, -2 }, { -1729, 10, -2 }, { 358, 10, -2 }, { -1072, 10, -2 }, { 149, 10, -2 }, { 142, 10, -2 }, { -57, 10, -2 }, { -201, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1450126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3609, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 17, 8, 14, 12, 23, 9, 6, 11, 18, 4, 13, 15, 3, 5, 10, 20, 19, 2, 7, 22, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.22", "11 0.27", "12 -0.16", "13 -0.33", "14 0.45", "16 0.58", "17 0.05", "18 -0.15", "2 -0.68", "21 0.41", "22 0.28", "24 -0.15", "25 0.26", "26 -0.15", "27 -0.14", "28 -0.15", "29 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.16", "33 0.16", "34 0.28", "4 -0.51", "5 -0.81", "53 0.15", "57 0.15", "58 0.15", "59 0.4", "6 0.05", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.62", "8 0.16", "9 0.22" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 6 cation", "1 7 acceptor", "4 17 19 20 23 rings", "4 4 8 9 10 rings", "5 6 12 13 15 18 rings", "6 15 18 24 26 28 29 rings", "6 5 8 11 12 13 14 rings", "6 7 27 30 31 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }